(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone

C11H15BrN4O2 — CID 62969257

IUPAC(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESNNc1ncc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C11H15BrN4O2/c12-8-6-9(10(15-13)14-7-8)11(17)16-2-1-4-18-5-3-16/h6-7H,1-5,13H2,(H,14,15)
InChIKeyJATPNSBTRYDZSB-UHFFFAOYSA-N
MW315.17 g/mol
LogP0.99
Rot. Bonds2

About (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone

(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 62969257) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID62969257
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESNNc1ncc(Br)cc1C(=O)N1CCCOCC1
InChIInChI=1S/C11H15BrN4O2/c12-8-6-9(10(15-13)14-7-8)11(17)16-2-1-4-18-5-3-16/h6-7H,1-5,13H2,(H,14,15)
InChIKeyJATPNSBTRYDZSB-UHFFFAOYSA-N
XLogP0.99
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-(methylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 62967667
[5-bromo-2-(propylamino)-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 62967844
(5-bromo-2-hydrazinyl-3-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
CID 62238043
(5-bromo-2-hydrazinyl-3-pyridinyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79187114
(5-bromo-2-hydrazinyl-3-pyridinyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63161789
(6-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 62968732
(5-bromo-2-hydrazinyl-3-pyridinyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114780192
(2,5-dibromo-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 74787778
(2,5-dibromo-3-pyridinyl)-piperidin-1-ylmethanone
CID 74787779
(2-hydrazinyl-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 62969077
(2,5-dichloro-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
CID 114918455
(5-bromo-2-hydrazinyl-3-pyridinyl)-(2,3-dihydroindol-1-yl)methanone
CID 62249938

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone (CID 62969257) is (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone is NNc1ncc(Br)cc1C(=O)N1CCCOCC1.
What is the InChIKey of (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is JATPNSBTRYDZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c12-8-6-9(10(15-13)14-7-8)11(17)16-2-1-4-18-5-3-16/h6-7H,1-5,13H2,(H,14,15).
What are the key properties of (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
(5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 315.17 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydrazinyl-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62969257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).